Point-defect properties in body-centered cubic transition metals with analytic EAM interatomic potentials

Abstract

Analytic embedded-atom method (EAM) interatomic potentials for body-centered cubic (bcc) transition metals have been constructed. The total energy is regarded as consisting of a pair potential part, an embedding interaction part and a modification term. All these parts are analytic functions of the atomic separations only and are fitted to various bulk properties, such as cohesive energy, vacancy formation energy, lattice constant and elastic constants. The present potentials are shown to predict a more realistic pressure–volume relationship so that interactions at separations smaller than that of the first-nearest neighbors can be treated. Interstitial formation energies are calculated for various configurations, using quenched molecular dynamics. Vacancy, surface and phonon spectra have been also studied and satisfactory agreement with available experimental data has been found.